class _VburSettings(Settings):
AUTO_SAVE = {
"radii": "UMN",
"vdw_scale": 1.17,
"center_radius": 3.5,
"method": "Lebedev",
"angular_points": "1454",
"radial_points": "20",
"minimum_iterations": 25,
"use_centroid": Value(False, BoolArg),
"display_cutout": "no",
"point_spacing": 0.075,
"intersection_scale": 2.0,
"include_header": Value(True, BoolArg),
"delimiter": "comma",
"steric_map": False,
"use_scene": False,
"num_pts": 100,
"include_vbur": True,
"map_shape": "circle",
"auto_minmax": True,
"map_max": 3.5,
"map_min": -3.5,
}
class _SterimolSettings(Settings):
AUTO_SAVE = {
"radii": "UMN",
"display_radii": Value(True, BoolArg),
"display_vectors": Value(True, BoolArg),
"include_header": Value(True, BoolArg),
"delimiter": "comma",
}
class _BrowseLibSettings(Settings):
AUTO_SAVE = {
'key_atom_color':
Value((0.2, 0.5, 0.8, 0.5), TupleOf(FloatArg, 4), iter2str),
'ghost_connection_color':
Value((0.60784, 0.145098, 0.70196, 0.5), TupleOf(FloatArg, 4),
iter2str),
'ring_walk_color':
Value((0.9, 0.4, 0.3, 0.9), TupleOf(FloatArg, 4), iter2str),
}
class _SterimolSettings(Settings):
AUTO_SAVE = {
"radii": "UMN",
"display_radii": Value(True, BoolArg),
"display_vectors": Value(True, BoolArg),
"include_header": Value(True, BoolArg),
"sterimol2vec": Value(False, BoolArg),
"at_L": 3.0,
"delimiter": "comma",
"L_option": "to centroid of coordinating atoms",
}
class _SEQCROWSettings(Settings):
EXPLICIT_SAVE = {
'AARONLIB':
Value(
getenv('AARONLIB', path.join(path.expanduser('~'), "AARON_libs")),
StringArg),
'ORCA_EXE':
Value("orca.exe" if platform == "win32" else "orca", StringArg),
'GAUSSIAN_EXE':
Value("g09.exe" if platform == "win32" else "g09", StringArg),
'PSI4_EXE':
Value("psi4", StringArg),
'SCRATCH_DIR':
Value(path.join(path.expanduser('~'), "SEQCROW_SCRATCH"), StringArg),
'JOB_FINISHED_NOTIFICATION':
Value(
'log notification',
EnumOf(JobFinishedNotification.values),
),
'SEQCROW_IO_PRESET':
Value(
'None',
EnumOf(IOPresets.values),
),
'NON_SEQCROW_IO_PRESET': [],
}
class _ComputeThermoSettings(Settings):
AUTO_SAVE = {
'w0': Value(100.0, FloatArg, str),
'include_header': Value(True, BoolArg, str),
'delimiter': Value('comma', StringArg),
'rel_temp': Value(298.15, FloatArg, str),
'ref_col_1': Value(150, IntArg),
'ref_col_2': Value(150, IntArg),
'other_col_1': Value(150, IntArg),
'other_col_2': Value(150, IntArg),
}
class _EditStructureSettings(Settings):
AUTO_SAVE = {
'modify': Value(True, BoolArg),
'guess': Value(True, BoolArg),
'minimize': Value(False, BoolArg),
'change_bonds': Value(True, BoolArg),
'use_greek': Value(False, BoolArg),
'new_residue': Value(False, BoolArg),
'minimize_ring': Value(False, BoolArg),
}
class _SEQCROWSettings(Settings):
EXPLICIT_SAVE = {
'AARONLIB':
Value(
getenv('AARONLIB', path.join(path.expanduser('~'), "Aaron_libs")),
StringArg),
'ORCA_EXE':
Value("orca.exe" if platform == "win32" else "orca", StringArg),
'GAUSSIAN_EXE':
Value("g09.exe" if platform == "win32" else "g09", StringArg),
'PSI4_EXE':
Value("psi4", StringArg),
'QCHEM_EXE':
Value("qchem", StringArg),
'SCRATCH_DIR':
Value(path.join(path.expanduser('~'), "SEQCROW_SCRATCH"), StringArg),
'JOB_FINISHED_NOTIFICATION':
Value(
'log notification',
EnumOf(JobFinishedNotification.values),
),
'SEQCROW_IO_PRESET':
Value(
'None',
EnumOf(IOPresets.values),
),
'ORBIT_OPEN':
Value(
'do nothing',
EnumOf(OrbitOptions.values),
),
'FREQ_OPEN':
Value(
'do nothing',
EnumOf(FreqOptions.values),
),
'NON_SEQCROW_IO_PRESET': [],
'MAX_FCHK_ARRAY':
10000000,
}
class _BondEditorSettings(Settings):
AUTO_SAVE = {
"hbond_color":
Value((0., 0.75, 1., 1.), TupleOf(FloatArg, 4), iter2str),
"hbond_dashes":
Value(6, IntArg),
"hbond_radius":
Value(0.075, FloatArg),
"tm_bond_color":
Value((147. / 255, 112. / 255, 219. / 255, 1.), TupleOf(FloatArg, 4),
iter2str),
"tm_bond_dashes":
Value(6, IntArg),
"tm_bond_radius":
Value(0.075, FloatArg),
"tsbond_color":
Value((0.67, 1., 1., 1.), TupleOf(FloatArg, 4), iter2str),
"tsbond_transparency":
Value(75., FloatArg),
"tsbond_radius":
Value(0.16, FloatArg),
"bond_color":
Value((0., 0., 0., 1.), TupleOf(FloatArg, 4), iter2str),
"bond_halfbond":
Value(True, BoolArg),
"bond_radius":
Value(0.16, FloatArg),
}